N,2-dimethyl-N-(1,2-oxazol-3-ylmethyl)-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 724221
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: C(=O)(C(Cn1nccc1)C)N(Cc1nocc1)C
• Canonical SMILES: O=C(C(Cn1cccn1)C)N(Cc1nocc1)C
• InChI: InChI=1S/C12H16N4O2/c1-10(8-16-6-3-5-13-16)12(17)15(2)9-11-4-7-18-14-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: QXHDWSDSLPZHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-(1,2-oxazol-3-ylmethyl)-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N,2-dimethyl-N-(1,2-oxazol-3-ylmethyl)-3-(pyrazol-1-yl)propanamide
• Synonyms: N-(isoxazol-3-ylmethyl)-N,2-dimethyl-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46985394
• LogD (pH = 7.4): 0.46998644
• Log P: 0.4699881
• Molar Refractivity: 77.4679 cm^3
• Polarizability: 25.01438 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.5
• LOG S: -1.9
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5